1-(cyclopent-1-ene-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase ID: 860417
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N1(C(=O)C2=CCCC2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N2O3/c22-19(14-4-1-2-5-14)21-9-3-6-16(13-21)20-15-7-8-17-18(12-15)24-11-10-23-17/h4,7-8,12,16,20H,1-3,5-6,9-11,13H2
• InChIKey: UQRBFYZQQZUHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopent-1-ene-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC Traditional name: 1-(cyclopent-1-ene-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• Synonyms: 1-(1-cyclopenten-1-ylcarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.034547
• LogD (pH = 7.4): 2.1872392
• Log P: 2.1895812
• Molar Refractivity: 94.1878 cm^3
• Polarizability: 35.54561 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -4.58
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3